REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k3s_1_B DATA FIRST_RESID 82 DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.622 176.600 0.037 0.000 1.382 82 E CA 0.000 56.417 56.400 0.029 0.000 0.976 82 E CB 0.000 29.717 29.700 0.028 0.000 0.812 83 E N 0.540 120.759 120.200 0.032 0.000 2.265 83 E HA -0.199 nan 4.350 nan 0.000 0.196 83 E C 1.282 177.903 176.600 0.034 0.000 0.996 83 E CA 2.396 58.818 56.400 0.037 0.000 0.832 83 E CB -0.741 28.977 29.700 0.030 0.000 0.756 83 E HN 0.449 8.824 8.360 0.025 0.000 0.491 84 E N -0.596 119.617 120.200 0.022 0.000 2.153 84 E HA -0.238 nan 4.350 nan 0.000 0.194 84 E C 2.198 178.798 176.600 0.001 0.000 0.988 84 E CA 2.898 59.302 56.400 0.006 0.000 0.811 84 E CB -0.877 28.821 29.700 -0.004 0.000 0.746 84 E HN 0.533 8.863 8.360 0.020 0.042 0.466 85 I N -1.124 119.464 120.570 0.030 0.000 2.252 85 I HA -0.459 nan 4.170 nan 0.000 0.245 85 I C 1.508 177.711 176.117 0.143 0.000 1.102 85 I CA 3.279 64.617 61.300 0.064 0.000 1.385 85 I CB -0.304 37.769 38.000 0.121 0.000 1.064 85 I HN -0.532 7.684 8.210 0.039 0.018 0.414 86 R N -0.149 120.431 120.500 0.132 0.000 2.066 86 R HA -0.380 nan 4.340 nan 0.000 0.232 86 R C 2.245 178.596 176.300 0.084 0.000 1.131 86 R CA 3.644 59.830 56.100 0.144 0.000 0.955 86 R CB -0.245 30.123 30.300 0.114 0.000 0.851 86 R HN -0.704 7.544 8.270 0.098 0.082 0.432 87 E N -1.299 118.928 120.200 0.045 0.000 2.110 87 E HA -0.298 nan 4.350 nan 0.000 0.193 87 E C 2.187 178.782 176.600 -0.008 0.000 0.988 87 E CA 2.528 58.942 56.400 0.023 0.000 0.804 87 E CB -0.652 29.058 29.700 0.016 0.000 0.745 87 E HN 0.220 8.607 8.360 0.045 0.000 0.458 88 A N -0.960 121.816 122.820 -0.072 0.000 1.908 88 A HA -0.215 nan 4.320 nan 0.000 0.218 88 A C 2.499 179.931 177.584 -0.254 0.000 1.181 88 A CA 2.902 54.828 52.037 -0.185 0.000 0.627 88 A CB -0.662 18.128 19.000 -0.350 0.000 0.818 88 A HN -0.222 7.797 8.150 -0.056 0.098 0.445 89 F N -3.100 116.704 119.950 -0.244 0.000 2.416 89 F HA -0.126 nan 4.527 nan 0.000 0.296 89 F C 1.626 177.246 175.800 -0.299 0.000 1.099 89 F CA 2.880 60.587 58.000 -0.489 0.000 1.427 89 F CB -0.088 38.228 39.000 -1.141 0.000 1.079 89 F HN -0.795 7.343 8.300 -0.113 0.094 0.536 90 R N 0.227 120.727 120.500 -0.000 0.000 2.148 90 R HA -0.269 nan 4.340 nan 0.000 0.227 90 R C 1.613 177.976 176.300 0.105 0.000 1.103 90 R CA 2.995 59.139 56.100 0.073 0.000 0.983 90 R CB -0.262 30.081 30.300 0.072 0.000 0.874 90 R HN -0.019 8.128 8.270 -0.003 0.121 0.451 91 V N -0.443 119.544 119.914 0.121 0.000 2.427 91 V HA -0.288 nan 4.120 nan 0.000 0.248 91 V C 1.521 177.660 176.094 0.074 0.000 1.051 91 V CA 3.153 65.504 62.300 0.085 0.000 1.048 91 V CB -0.406 31.457 31.823 0.067 0.000 0.666 91 V HN -0.279 7.951 8.190 0.113 0.028 0.456 92 F N -2.488 117.455 119.950 -0.011 0.000 2.187 92 F HA -0.071 nan 4.527 nan 0.000 0.295 92 F C 0.879 176.721 175.800 0.070 0.000 1.091 92 F CA 1.392 59.408 58.000 0.027 0.000 1.308 92 F CB 0.513 39.537 39.000 0.039 0.000 1.030 92 F HN -0.923 7.599 8.300 0.549 0.107 0.487 93 D N 0.079 120.656 120.400 0.296 0.000 2.416 93 D HA -0.102 nan 4.640 nan 0.000 0.240 93 D C -0.213 176.189 176.300 0.170 0.000 1.250 93 D CA 0.015 54.173 54.000 0.264 0.000 0.967 93 D CB -0.462 40.562 40.800 0.373 0.000 1.059 93 D HN -0.124 8.310 8.370 0.288 0.108 0.512 94 K N 2.921 123.397 120.400 0.126 0.000 2.546 94 K HA -0.039 nan 4.320 nan 0.000 0.198 94 K C -0.079 176.568 176.600 0.079 0.000 1.028 94 K CA 0.547 56.882 56.287 0.079 0.000 1.150 94 K CB -0.227 32.301 32.500 0.047 0.000 0.876 94 K HN -0.097 8.233 8.250 0.133 0.000 0.508 95 D N -2.449 118.013 120.400 0.103 0.000 2.348 95 D HA 0.088 nan 4.640 nan 0.000 0.283 95 D C 0.059 176.419 176.300 0.099 0.000 1.096 95 D CA 0.904 54.957 54.000 0.090 0.000 0.863 95 D CB 2.582 43.434 40.800 0.087 0.000 1.465 95 D HN -0.351 8.267 8.370 0.134 -0.168 0.515 96 G N 0.314 109.194 108.800 0.134 0.000 2.370 96 G HA2 -0.340 nan 3.960 nan 0.000 0.268 96 G HA3 -0.340 nan 3.960 nan 0.000 0.268 96 G C -0.413 174.553 174.900 0.111 0.000 1.122 96 G CA 0.418 45.601 45.100 0.138 0.000 0.963 96 G HN 0.076 8.863 8.290 0.162 -0.400 0.500 97 N N -0.012 118.759 118.700 0.119 0.000 2.463 97 N HA 0.117 nan 4.740 nan 0.000 0.183 97 N C 0.605 176.054 175.510 -0.101 0.000 1.064 97 N CA -0.047 53.051 53.050 0.079 0.000 0.879 97 N CB 1.351 39.937 38.487 0.166 0.000 1.148 97 N HN 0.039 9.022 8.380 0.167 -0.503 0.451 98 G N -2.250 106.402 108.800 -0.246 0.000 2.163 98 G HA2 -0.323 nan 3.960 nan 0.000 0.213 98 G HA3 -0.323 nan 3.960 nan 0.000 0.213 98 G C -1.653 172.502 174.900 -1.242 0.000 0.991 98 G CA 0.215 44.702 45.100 -1.022 0.000 0.653 98 G HN 0.450 9.222 8.290 0.018 -0.472 0.518 99 Y N -0.323 119.802 120.300 -0.292 0.000 2.350 99 Y HA 0.545 nan 4.550 nan 0.000 0.338 99 Y C -1.019 174.915 175.900 0.057 0.000 0.961 99 Y CA -0.868 57.153 58.100 -0.132 0.000 1.100 99 Y CB 2.179 40.596 38.460 -0.072 0.000 1.179 99 Y HN -0.951 7.306 8.280 -0.038 0.000 0.454 100 I N -2.397 118.320 120.570 0.246 0.000 3.516 100 I HA 0.588 nan 4.170 nan 0.000 0.307 100 I C -1.731 174.488 176.117 0.170 0.000 1.157 100 I CA -2.506 58.942 61.300 0.247 0.000 0.983 100 I CB 3.909 42.100 38.000 0.319 0.000 1.351 100 I HN 0.643 8.866 8.210 0.194 0.105 0.484 101 S N -1.635 114.151 115.700 0.144 0.000 2.646 101 S HA 0.251 nan 4.470 nan 0.000 0.276 101 S C 0.907 175.547 174.600 0.066 0.000 1.222 101 S CA -1.305 56.954 58.200 0.097 0.000 1.014 101 S CB 2.608 65.860 63.200 0.088 0.000 0.991 101 S HN 0.004 8.415 8.310 0.168 0.000 0.533 102 A N 1.815 124.662 122.820 0.045 0.000 2.015 102 A HA -0.160 nan 4.320 nan 0.000 0.219 102 A C 1.390 178.977 177.584 0.006 0.000 1.163 102 A CA 3.046 55.090 52.037 0.012 0.000 0.646 102 A CB -0.619 18.396 19.000 0.025 0.000 0.806 102 A HN 0.892 9.073 8.150 0.051 0.000 0.448 103 A N -1.162 121.677 122.820 0.031 0.000 1.872 103 A HA -0.184 nan 4.320 nan 0.000 0.214 103 A C 2.487 180.103 177.584 0.054 0.000 1.187 103 A CA 2.860 54.919 52.037 0.037 0.000 0.614 103 A CB -0.663 18.360 19.000 0.038 0.000 0.826 103 A HN -0.417 7.728 8.150 0.041 0.030 0.442 104 E N -1.484 118.760 120.200 0.074 0.000 2.150 104 E HA -0.260 nan 4.350 nan 0.000 0.193 104 E C 2.216 178.775 176.600 -0.068 0.000 0.985 104 E CA 2.381 58.842 56.400 0.103 0.000 0.814 104 E CB -0.312 29.525 29.700 0.229 0.000 0.752 104 E HN -0.270 8.138 8.360 0.078 0.000 0.466 105 L N -0.161 121.036 121.223 -0.043 0.000 2.012 105 L HA -0.377 nan 4.340 nan 0.000 0.210 105 L C 1.525 178.322 176.870 -0.122 0.000 1.073 105 L CA 3.631 58.427 54.840 -0.074 0.000 0.748 105 L CB -0.090 41.872 42.059 -0.162 0.000 0.891 105 L HN -0.147 8.068 8.230 0.000 0.014 0.431 106 R N -2.878 117.572 120.500 -0.084 0.000 2.096 106 R HA -0.440 nan 4.340 nan 0.000 0.235 106 R C 2.469 178.740 176.300 -0.047 0.000 1.127 106 R CA 3.721 59.784 56.100 -0.062 0.000 0.968 106 R CB -0.399 29.892 30.300 -0.014 0.000 0.861 106 R HN -0.541 7.694 8.270 -0.058 0.000 0.440 107 H N 0.289 119.290 119.070 -0.115 0.000 2.423 107 H HA -0.199 nan 4.556 nan 0.000 0.297 107 H C 2.207 177.420 175.328 -0.192 0.000 1.075 107 H CA 3.854 59.851 56.048 -0.085 0.000 1.342 107 H CB 0.071 29.856 29.762 0.038 0.000 1.395 107 H HN -0.575 7.641 8.280 0.077 0.110 0.530 108 V N -0.070 119.610 119.914 -0.391 0.000 2.379 108 V HA -0.449 nan 4.120 nan 0.000 0.245 108 V C 1.820 177.649 176.094 -0.441 0.000 1.044 108 V CA 4.261 66.183 62.300 -0.630 0.000 1.036 108 V CB -0.854 30.279 31.823 -1.149 0.000 0.664 108 V HN -0.291 7.572 8.190 -0.353 0.115 0.453 109 M N -1.969 117.458 119.600 -0.289 0.000 2.108 109 M HA -0.467 nan 4.480 nan 0.000 0.261 109 M C 1.951 178.159 176.300 -0.152 0.000 1.066 109 M CA 4.534 59.735 55.300 -0.165 0.000 1.107 109 M CB -0.188 32.361 32.600 -0.085 0.000 1.356 109 M HN -0.122 8.016 8.290 -0.254 0.000 0.406 110 T N -5.104 109.347 114.554 -0.172 0.000 3.023 110 T HA -0.128 nan 4.350 nan 0.000 0.266 110 T C 1.685 176.270 174.700 -0.192 0.000 1.093 110 T CA 2.711 64.719 62.100 -0.154 0.000 1.129 110 T CB -0.721 68.063 68.868 -0.140 0.000 0.899 110 T HN -0.210 7.917 8.240 -0.187 0.000 0.491 111 N N 1.349 119.892 118.700 -0.262 0.000 2.300 111 N HA -0.110 nan 4.740 nan 0.000 0.179 111 N C 1.279 176.691 175.510 -0.163 0.000 1.016 111 N CA 2.292 55.203 53.050 -0.231 0.000 0.876 111 N CB 0.444 38.782 38.487 -0.249 0.000 0.979 111 N HN -0.444 7.596 8.380 -0.303 0.159 0.432 112 L N -1.805 119.314 121.223 -0.173 0.000 2.456 112 L HA -0.039 nan 4.340 nan 0.000 0.224 112 L C 0.330 177.148 176.870 -0.086 0.000 1.148 112 L CA 0.953 55.716 54.840 -0.129 0.000 0.825 112 L CB 0.127 42.105 42.059 -0.135 0.000 0.937 112 L HN -0.280 7.824 8.230 -0.210 0.000 0.450 113 G N -3.273 105.476 108.800 -0.085 0.000 2.182 113 G HA2 -0.421 nan 3.960 nan 0.000 0.248 113 G HA3 -0.421 nan 3.960 nan 0.000 0.248 113 G C 0.057 174.932 174.900 -0.043 0.000 1.042 113 G CA -0.295 44.770 45.100 -0.059 0.000 0.775 113 G HN -0.638 7.415 8.290 -0.107 0.173 0.501 114 E N -0.688 119.486 120.200 -0.044 0.000 2.418 114 E HA -0.067 nan 4.350 nan 0.000 0.261 114 E C 0.024 176.614 176.600 -0.016 0.000 1.070 114 E CA -0.317 56.069 56.400 -0.023 0.000 0.931 114 E CB 0.644 30.335 29.700 -0.015 0.000 0.954 114 E HN -0.474 7.850 8.360 -0.060 0.000 0.439 115 K N 1.770 122.166 120.400 -0.006 0.000 2.708 115 K HA 0.075 nan 4.320 nan 0.000 0.219 115 K C -1.537 175.064 176.600 0.002 0.000 1.068 115 K CA -0.469 55.816 56.287 -0.004 0.000 1.212 115 K CB -0.438 32.061 32.500 -0.002 0.000 0.978 115 K HN 0.224 8.473 8.250 -0.002 0.000 0.475 116 L N -5.750 115.476 121.223 0.004 0.000 2.325 116 L HA 0.529 nan 4.340 nan 0.000 0.278 116 L C 0.048 176.923 176.870 0.007 0.000 1.023 116 L CA -1.228 53.619 54.840 0.011 0.000 0.811 116 L CB 1.930 44.003 42.059 0.023 0.000 1.249 116 L HN -0.812 7.319 8.230 -0.000 0.099 0.431 117 T N -1.208 113.352 114.554 0.011 0.000 2.849 117 T HA 0.183 nan 4.350 nan 0.000 0.284 117 T C 0.591 175.298 174.700 0.013 0.000 1.004 117 T CA -1.201 60.905 62.100 0.009 0.000 1.021 117 T CB 1.236 70.110 68.868 0.010 0.000 1.013 117 T HN 0.872 9.607 8.240 0.013 -0.487 0.527 118 D N 1.417 121.823 120.400 0.011 0.000 2.149 118 D HA -0.335 nan 4.640 nan 0.000 0.198 118 D C 2.252 178.565 176.300 0.020 0.000 0.990 118 D CA 4.226 58.235 54.000 0.014 0.000 0.839 118 D CB -0.289 40.518 40.800 0.012 0.000 0.948 118 D HN 0.370 8.745 8.370 0.008 0.000 0.460 119 E N -1.331 118.880 120.200 0.019 0.000 2.058 119 E HA -0.330 nan 4.350 nan 0.000 0.194 119 E C 2.344 178.961 176.600 0.028 0.000 0.997 119 E CA 3.404 59.817 56.400 0.021 0.000 0.801 119 E CB -0.622 29.089 29.700 0.017 0.000 0.746 119 E HN 0.562 8.920 8.360 0.015 0.011 0.450 120 E N -0.403 119.814 120.200 0.028 0.000 2.110 120 E HA -0.306 nan 4.350 nan 0.000 0.193 120 E C 2.466 179.098 176.600 0.054 0.000 0.988 120 E CA 2.789 59.211 56.400 0.036 0.000 0.804 120 E CB -0.145 29.574 29.700 0.032 0.000 0.745 120 E HN -0.646 7.650 8.360 0.023 0.077 0.458 121 V N 0.593 120.538 119.914 0.051 0.000 2.295 121 V HA -0.442 nan 4.120 nan 0.000 0.246 121 V C 2.159 178.299 176.094 0.077 0.000 1.049 121 V CA 4.510 66.849 62.300 0.065 0.000 1.024 121 V CB -0.824 31.020 31.823 0.034 0.000 0.648 121 V HN -0.151 7.967 8.190 0.037 0.094 0.447 122 D N -1.451 118.981 120.400 0.055 0.000 2.178 122 D HA -0.203 nan 4.640 nan 0.000 0.202 122 D C 2.397 178.732 176.300 0.059 0.000 0.974 122 D CA 3.496 57.528 54.000 0.054 0.000 0.841 122 D CB -0.462 40.361 40.800 0.038 0.000 0.953 122 D HN 0.106 8.501 8.370 0.043 0.000 0.478 123 E N -0.128 120.104 120.200 0.053 0.000 2.051 123 E HA -0.289 nan 4.350 nan 0.000 0.192 123 E C 2.503 179.137 176.600 0.057 0.000 0.991 123 E CA 2.688 59.116 56.400 0.046 0.000 0.799 123 E CB -0.330 29.391 29.700 0.036 0.000 0.748 123 E HN -0.058 8.219 8.360 0.050 0.113 0.449 124 M N -1.258 118.393 119.600 0.084 0.000 2.175 124 M HA -0.294 nan 4.480 nan 0.000 0.264 124 M C 3.097 179.484 176.300 0.144 0.000 1.063 124 M CA 3.579 58.940 55.300 0.103 0.000 1.119 124 M CB 0.222 32.925 32.600 0.171 0.000 1.377 124 M HN -0.418 7.926 8.290 0.090 0.000 0.415 125 I N 0.425 121.104 120.570 0.181 0.000 2.226 125 I HA -0.486 nan 4.170 nan 0.000 0.245 125 I C 1.996 178.181 176.117 0.112 0.000 1.100 125 I CA 3.655 65.066 61.300 0.185 0.000 1.374 125 I CB -0.386 37.690 38.000 0.127 0.000 1.057 125 I HN 0.238 8.475 8.210 0.158 0.068 0.413 126 R N -1.437 119.108 120.500 0.075 0.000 2.237 126 R HA -0.217 nan 4.340 nan 0.000 0.219 126 R C 0.618 176.940 176.300 0.036 0.000 1.080 126 R CA 2.437 58.566 56.100 0.049 0.000 0.995 126 R CB 0.071 30.393 30.300 0.037 0.000 0.875 126 R HN 0.047 8.256 8.270 0.074 0.106 0.462 127 E N -2.520 117.700 120.200 0.033 0.000 2.451 127 E HA 0.017 nan 4.350 nan 0.000 0.194 127 E C -1.363 175.231 176.600 -0.009 0.000 1.027 127 E CA -0.631 55.773 56.400 0.005 0.000 0.914 127 E CB 0.806 30.500 29.700 -0.010 0.000 1.054 127 E HN -0.543 7.654 8.360 0.050 0.193 0.461 128 A N -0.723 122.112 122.820 0.025 0.000 2.524 128 A HA 0.238 nan 4.320 nan 0.000 0.286 128 A C -2.206 175.412 177.584 0.057 0.000 1.203 128 A CA -0.878 51.175 52.037 0.027 0.000 0.736 128 A CB 2.620 21.660 19.000 0.068 0.000 1.322 128 A HN -0.496 7.503 8.150 0.051 0.182 0.424 129 D N 0.311 120.751 120.400 0.067 0.000 2.313 129 D HA 0.279 nan 4.640 nan 0.000 0.239 129 D C -0.996 175.358 176.300 0.089 0.000 1.142 129 D CA 0.769 54.808 54.000 0.065 0.000 0.847 129 D CB 0.579 41.410 40.800 0.051 0.000 1.082 129 D HN 0.064 8.473 8.370 0.066 0.000 0.480 130 I N 0.268 120.881 120.570 0.071 0.000 3.738 130 I HA 0.156 nan 4.170 nan 0.000 0.250 130 I C 0.391 176.536 176.117 0.047 0.000 1.117 130 I CA 0.594 61.935 61.300 0.069 0.000 1.624 130 I CB 1.506 39.547 38.000 0.069 0.000 1.637 130 I HN 0.160 8.404 8.210 0.057 0.000 0.431 131 D N 1.145 121.568 120.400 0.038 0.000 2.845 131 D HA -0.022 nan 4.640 nan 0.000 0.235 131 D C -0.190 176.123 176.300 0.021 0.000 1.158 131 D CA 0.064 54.080 54.000 0.027 0.000 0.990 131 D CB -1.065 39.750 40.800 0.024 0.000 1.094 131 D HN -0.038 8.356 8.370 0.040 0.000 0.486 132 G N 1.840 110.653 108.800 0.020 0.000 2.553 132 G HA2 -0.044 nan 3.960 nan 0.000 0.190 132 G HA3 -0.044 nan 3.960 nan 0.000 0.190 132 G C 0.044 174.947 174.900 0.004 0.000 1.217 132 G CA 0.470 45.577 45.100 0.012 0.000 0.654 132 G HN -0.128 8.109 8.290 0.025 0.068 0.727 133 D N 0.474 120.876 120.400 0.003 0.000 2.380 133 D HA 0.084 nan 4.640 nan 0.000 0.212 133 D C 1.568 177.861 176.300 -0.011 0.000 1.021 133 D CA -0.364 53.628 54.000 -0.014 0.000 0.884 133 D CB 0.524 41.304 40.800 -0.034 0.000 1.001 133 D HN -0.170 8.208 8.370 0.012 0.000 0.506 134 G N 0.103 108.908 108.800 0.008 0.000 2.259 134 G HA2 -0.336 nan 3.960 nan 0.000 0.217 134 G HA3 -0.336 nan 3.960 nan 0.000 0.217 134 G C -0.742 174.177 174.900 0.033 0.000 1.001 134 G CA -0.298 44.812 45.100 0.018 0.000 0.627 134 G HN 0.005 8.306 8.290 0.019 0.000 0.501 135 Q N 1.502 121.317 119.800 0.025 0.000 2.368 135 Q HA 0.298 nan 4.340 nan 0.000 0.263 135 Q C -0.460 175.638 176.000 0.163 0.000 1.009 135 Q CA -0.956 54.891 55.803 0.072 0.000 0.818 135 Q CB 1.306 30.032 28.738 -0.021 0.000 1.239 135 Q HN 0.118 8.763 8.270 -0.005 -0.378 0.464 136 V N 4.898 124.918 119.914 0.176 0.000 2.406 136 V HA 0.121 nan 4.120 nan 0.000 0.272 136 V C -1.133 175.052 176.094 0.152 0.000 1.043 136 V CA -1.303 61.106 62.300 0.182 0.000 0.915 136 V CB 0.295 32.201 31.823 0.139 0.000 0.988 136 V HN 0.983 9.263 8.190 0.148 0.000 0.466 137 N N 6.768 125.528 118.700 0.100 0.000 2.420 137 N HA 0.063 nan 4.740 nan 0.000 0.262 137 N C 1.009 176.413 175.510 -0.178 0.000 1.144 137 N CA 0.106 52.993 53.050 -0.271 0.000 0.952 137 N CB 0.151 38.428 38.487 -0.351 0.000 1.081 137 N HN 0.491 8.975 8.380 0.174 0.000 0.480 138 Y N 1.163 121.314 120.300 -0.249 0.000 2.509 138 Y HA -0.241 nan 4.550 nan 0.000 0.293 138 Y C 1.056 176.736 175.900 -0.366 0.000 1.133 138 Y CA 0.584 58.414 58.100 -0.450 0.000 1.283 138 Y CB -1.089 36.728 38.460 -1.072 0.000 1.001 138 Y HN -0.094 7.657 8.280 -0.882 0.000 0.555 139 E N 0.314 120.351 120.200 -0.272 0.000 2.118 139 E HA -0.422 nan 4.350 nan 0.000 0.195 139 E C 2.071 178.620 176.600 -0.086 0.000 0.992 139 E CA 3.630 59.944 56.400 -0.142 0.000 0.804 139 E CB -0.624 28.931 29.700 -0.241 0.000 0.741 139 E HN 0.043 7.994 8.360 -0.615 0.040 0.458 140 E N -1.552 118.583 120.200 -0.107 0.000 2.077 140 E HA -0.274 nan 4.350 nan 0.000 0.193 140 E C 2.612 179.103 176.600 -0.182 0.000 0.989 140 E CA 2.778 59.084 56.400 -0.158 0.000 0.800 140 E CB -0.559 29.003 29.700 -0.230 0.000 0.746 140 E HN -0.474 7.797 8.360 -0.128 0.012 0.452 141 F N -1.003 118.888 119.950 -0.098 0.000 2.206 141 F HA -0.201 nan 4.527 nan 0.000 0.298 141 F C 2.218 178.005 175.800 -0.022 0.000 1.090 141 F CA 3.770 61.738 58.000 -0.055 0.000 1.323 141 F CB -0.345 38.620 39.000 -0.057 0.000 1.028 141 F HN -0.875 7.460 8.300 0.207 0.090 0.492 142 V N 0.129 120.118 119.914 0.124 0.000 2.261 142 V HA -0.564 nan 4.120 nan 0.000 0.246 142 V C 2.011 178.147 176.094 0.070 0.000 1.047 142 V CA 4.609 66.980 62.300 0.118 0.000 1.015 142 V CB -1.185 30.696 31.823 0.096 0.000 0.642 142 V HN 0.249 8.482 8.190 0.071 0.000 0.446 143 Q N -1.928 117.885 119.800 0.022 0.000 2.061 143 Q HA -0.409 nan 4.340 nan 0.000 0.204 143 Q C 2.762 178.758 176.000 -0.006 0.000 0.984 143 Q CA 3.033 58.835 55.803 -0.001 0.000 0.846 143 Q CB -0.125 28.595 28.738 -0.030 0.000 0.902 143 Q HN -0.264 8.009 8.270 0.006 0.000 0.421 144 M N 0.923 120.507 119.600 -0.027 0.000 2.108 144 M HA -0.410 nan 4.480 nan 0.000 0.261 144 M C 1.922 178.229 176.300 0.012 0.000 1.066 144 M CA 3.640 58.920 55.300 -0.034 0.000 1.107 144 M CB 0.109 32.653 32.600 -0.094 0.000 1.356 144 M HN -0.388 7.875 8.290 -0.045 0.000 0.406 145 M N -2.912 116.720 119.600 0.053 0.000 2.175 145 M HA -0.291 nan 4.480 nan 0.000 0.264 145 M C 1.936 178.264 176.300 0.047 0.000 1.063 145 M CA 3.450 58.791 55.300 0.069 0.000 1.119 145 M CB 0.239 32.906 32.600 0.112 0.000 1.377 145 M HN 0.056 8.389 8.290 0.071 0.000 0.415 146 T N -6.490 108.089 114.554 0.042 0.000 3.072 146 T HA 0.024 nan 4.350 nan 0.000 0.266 146 T C 0.583 175.293 174.700 0.017 0.000 1.127 146 T CA 1.763 63.881 62.100 0.030 0.000 1.107 146 T CB -0.305 68.581 68.868 0.031 0.000 0.910 146 T HN -0.089 8.099 8.240 0.047 0.080 0.513 147 A N 0.433 123.259 122.820 0.011 0.000 2.095 147 A HA 0.032 nan 4.320 nan 0.000 0.212 147 A C -0.202 177.384 177.584 0.004 0.000 1.162 147 A CA 0.839 52.878 52.037 0.003 0.000 0.753 147 A CB 1.133 20.129 19.000 -0.007 0.000 0.840 147 A HN -0.400 7.580 8.150 0.013 0.177 0.468 148 K N 0.000 120.406 120.400 0.010 0.000 2.780 148 K HA 0.000 nan 4.320 nan 0.000 0.191 148 K CA 0.000 56.293 56.287 0.011 0.000 0.838 148 K CB 0.000 32.505 32.500 0.009 0.000 1.064 148 K HN 0.000 8.151 8.250 0.015 0.108 0.543